Information card for entry 2238170

Structure parameters

• Chemical name: Naphthalene-1,8-diamine‒2-(pyrimidin-2-yl)-1<i>H</i>-perimidine (2/1)
• Formula: C35 H30 N8
• Calculated formula: C35 H30 N8
• SMILES: [nH]1c2cccc3cccc(nc1c1ncccn1)c23.Nc1cccc2cccc(N)c12.Nc1cccc2cccc(N)c12
• Title of publication: Naphthalene-1,8-diamine‒2-(pyrimidin-2-yl)-1<i>H</i>-perimidine (2/1)
• Authors of publication: Cucciolito, Maria Elena; Panunzi, Barbara; Ruffo, Francesco; Tuzi, Angela
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1133 - o1134
• a: 17.083 ± 0.002 Å
• b: 12.139 ± 0.003 Å
• c: 13.597 ± 0.002 Å
• α: 90°
• β: 90.76 ± 0.01°
• γ: 90°
• Cell volume: 2819.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes